The performance of ab initio and density functional theory (DFT) methods in calculating the
vibrational wavenumbers in the isolated state was analyzed. To correct the calculated …

Orotic acid (OA), a heterocyclic compound also known as vitamin B13, has shown potent
antimalarial and cardiac protection activities; however, its limited water solubility has posed …

The molecular structure of 2-thiouracil, 4-thiouracil and 2, 4-dithiouracil was analyzed under
the effect of the first and second hydration shell by using the B3LYP density functional (DFT) …

A structural and spectroscopic study of 5-chloroorotic acid (5-ClOA) biomolecule was carried
out by IR and FT-Raman and the results obtained were compared to those achieved in 5 …

The effect of the sulphur atom on the uracil ring was analyzed in different DNA: RNA
microhelixes with three nucleotide base‐pairs, including uridine, 2‐thiouridine, 4 …

This study focuses on the effects of the bromine atom on the molecular structure parameters
in the main tautomeric forms of 5-bromouracil (5BrU), and as well, its effect on hydration and …

A DFT study of the biomolecule of 5-aminoorotic acid (HAOA) has been carried out with the
M052X and M062X methods using the Gaussian 09 program package for the first time. The …

The performance of ab initio and density functional theory (DFT) methods in calculating the
vibrational wavenumbers in the isolated state was analyzed. To correct the calculated …

In the last three decades or so, we have witnessed an extraordinary progress in the research
and technology of carbonbased nanomaterials. Among the peculiar highlights are the …

The accuracy of the M06L DFT method in the prediction of the vibrational spectra of 4-amino-
2-chlorobenzonitrile molecule was tested and compared with that of the B3LYP method. The …